CID 155815

Varespladib

Structural Information

Molecular Formula
C21H20N2O5
SMILES
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)O)C(=O)C(=O)N
InChI
InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
InChIKey
BHLXTPHDSZUFHR-UHFFFAOYSA-N
Compound name
2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

103
References

1242
Patents

380.1372 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14448 189.0
[M+Na]+ 403.12642 196.0
[M-H]- 379.12992 194.3
[M+NH4]+ 398.17102 200.7
[M+K]+ 419.10036 192.0
[M+H-H2O]+ 363.13446 180.5
[M+HCOO]- 425.13540 208.9
[M+CH3COO]- 439.15105 220.6
[M+Na-2H]- 401.11187 188.0
[M]+ 380.13665 193.2
[M]- 380.13775 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe